Molecule Editor

Molecule ID: FYI-1014502 Edit

Molecule Structure InChIKey: CFUHZUKGXFNFLP-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3ccc(C2c1ccc(O)cc1OC(=O)C2C#N)c(O)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1014502
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 11  2  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14 13  3  0  0  0  0
 15  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014502-3D
FYIcenter.com

 35 37  0  0  1  0  0  0  0  0999 V2000
    2.4931    1.1756    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    0.3728    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257   -1.0027   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215   -1.7304   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155   -1.0952    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5218   -1.8841   -0.0667 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.7185   -2.4276   -1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160   -1.5647   -2.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125   -2.0753   -3.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -3.4491   -4.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3442   -3.9870   -5.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -4.3212   -2.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -3.8008   -1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -4.7239   -0.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -4.2944    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365   -5.0424    1.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072   -2.9688    0.9995 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.3346   -2.5021    2.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425   -2.1150    3.5009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893    0.2910    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017    1.0614    0.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106    1.0086    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    0.5568   -0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546    1.6488    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    1.9587   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575   -1.5220   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -2.7905   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -1.1736    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -0.4877   -2.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597   -1.3896   -4.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600   -3.2690   -5.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -5.3928   -3.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -3.1364    1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    0.5410    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    2.0803    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  2  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  3  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
$$$$